8HHP

Crystal structure of PPARg-LBD complexed with three partial agonists, one nTZDpa and two LT175

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Temperature [K]	100
Detector technology	CCD
Collection date	2017-05-11
Detector	ADSC QUANTUM 270
Wavelength(s)	1.0
Spacegroup name	P 43 21 2
Unit cell lengths	60.500, 60.500, 162.260
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.500 - 2.450
R-factor	0.2211
Rwork	0.214
R-free	0.28640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2vv3
RMSD bond length	0.009
RMSD bond angle	1.254
Data reduction software	iMOSFLM
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.500	2.570
High resolution limit [Å]	2.450	2.450
Number of reflections	11599	11599
<I/σ(I)>	18
Completeness [%]	99.2
Redundancy	6.4
CC(1/2)	0.998	0.948

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.7	293	0.1 M Tris-HCl pH 7.7, 0.75 M sodium citrate